pentylthio-TZTP   Click here for help

GtoPdb Ligand ID: 304

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 82.56
Molecular weight 283.12
XLogP 3.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCSc1nsnc1C1=CCCN(C1)C
Isomeric SMILES CCCCCSc1nsnc1C1=CCCN(C1)C
InChI InChI=1S/C13H21N3S2/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
InChI Key LRTWCQHCJKYNPS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-methyl-3-(4-pentylsulfanyl-1,2,5-thiadiazol-3-yl)-5,6-dihydro-2H-pyridine
Database Links Click here for help
BindingDB Ligand 50003363
ChEMBL Ligand CHEMBL130715
GtoPdb PubChem SID 135650807
PubChem CID 10062394
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